GENERAL INFO

Title: 000187463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -691.183792637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6064 -0.3246 -2.2135 2.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5750 -87.8938 -105.2722 1.5813 -1.2891 -5.1251

JOB |

Energies

Energy Value Units
SCF Done: -691.183788958 Eh
Zero-point correction 0.229422 Eh
Thermal correction to Energy 0.241296 Eh
Thermal correction to Enthalpy 0.242240 Eh
Thermal correction to Gibbs Free Energy 0.191977 Eh
Sum of electronic and zero-point Energies -690.954367 Eh
Sum of electronic and thermal Energies -690.942493 Eh
Sum of electronic and thermal Enthalpies -690.941549 Eh
Sum of electronic and thermal Free Energies -690.991812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6015 0.3402 -2.2126 2.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5570 -87.9397 -105.3055 1.4456 1.2683 4.9959

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